REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1lmk_1_C DATA FIRST_RESID 2 DATA SEQUENCE VQLQQSGTEL MKPGRSLKIS cKTTGYIFSN YWIEWVKQRP GHGLEWIGKI DATA SEQUENCE LPGGGSNTYN DKFKGKATFT ADTSSNIAYM QLSSLTSEDS AVYYcARGED DATA SEQUENCE YYAYWYVLDY WGQGTTVTVS SGGGGSXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXD DATA SEQUENCE IELTQSPLSL PVSLGDQASI ScRSSQSLVH SNGNTSLHWY LKKPGQSPKL DATA SEQUENCE LIYKVSTRFS GVPDRFSGSG SGTDFTLKIS RVEAEDLGVY FcSQSTHVPF DATA SEQUENCE TFGSGTKLEL K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.995 176.094 -0.165 0.000 1.182 2 V CA 0.000 62.138 62.300 -0.271 0.000 1.235 2 V CB 0.000 31.504 31.823 -0.532 0.000 1.184 3 Q N 3.902 123.686 119.800 -0.027 0.000 2.365 3 Q HA 0.807 5.139 4.340 -0.013 0.000 0.269 3 Q C -1.685 174.341 176.000 0.044 0.000 1.061 3 Q CA -0.893 54.923 55.803 0.020 0.000 0.816 3 Q CB 2.735 31.483 28.738 0.017 0.000 1.325 3 Q HN 0.786 nan 8.270 nan 0.000 0.446 4 L N 2.485 123.744 121.223 0.059 0.000 2.372 4 L HA 0.330 4.662 4.340 -0.013 0.000 0.273 4 L C -0.669 176.228 176.870 0.045 0.000 0.989 4 L CA -0.122 54.744 54.840 0.043 0.000 0.841 4 L CB 1.734 43.809 42.059 0.027 0.000 1.225 4 L HN 0.449 nan 8.230 nan 0.000 0.414 5 Q N 3.099 122.913 119.800 0.022 0.000 2.256 5 Q HA 0.593 4.925 4.340 -0.013 0.000 0.257 5 Q C -0.954 175.070 176.000 0.040 0.000 0.936 5 Q CA -0.619 55.204 55.803 0.034 0.000 0.903 5 Q CB 2.354 31.101 28.738 0.016 0.000 1.263 5 Q HN 0.513 nan 8.270 nan 0.000 0.440 6 Q N 0.542 120.384 119.800 0.071 0.000 2.399 6 Q HA 0.424 4.756 4.340 -0.013 0.000 0.276 6 Q C -0.672 175.384 176.000 0.094 0.000 1.098 6 Q CA -0.716 55.147 55.803 0.100 0.000 0.827 6 Q CB 2.217 31.036 28.738 0.135 0.000 1.386 6 Q HN 0.702 nan 8.270 nan 0.000 0.443 7 S N -0.100 115.667 115.700 0.111 0.000 2.587 7 S HA 0.334 4.796 4.470 -0.013 0.000 0.260 7 S C 0.517 175.169 174.600 0.087 0.000 1.353 7 S CA -0.508 57.750 58.200 0.096 0.000 0.995 7 S CB 0.304 63.569 63.200 0.109 0.000 0.912 7 S HN 0.721 nan 8.310 nan 0.000 0.568 8 G N 0.142 108.984 108.800 0.071 0.000 2.621 8 G HA2 0.446 4.399 3.960 -0.013 0.000 0.271 8 G HA3 0.446 4.399 3.960 -0.013 0.000 0.271 8 G C 0.236 175.174 174.900 0.063 0.000 1.236 8 G CA -0.237 44.900 45.100 0.061 0.000 0.958 8 G HN 0.962 nan 8.290 nan 0.000 0.512 9 T N -1.183 113.404 114.554 0.055 0.000 2.898 9 T HA 0.394 4.736 4.350 -0.013 0.000 0.301 9 T C -0.443 174.287 174.700 0.051 0.000 1.049 9 T CA -0.204 61.930 62.100 0.057 0.000 1.095 9 T CB 0.990 69.887 68.868 0.049 0.000 0.976 9 T HN 0.362 nan 8.240 nan 0.000 0.539 10 E N 2.656 122.889 120.200 0.054 0.000 2.216 10 E HA 0.284 4.626 4.350 -0.013 0.000 0.260 10 E C -1.051 175.573 176.600 0.040 0.000 0.880 10 E CA -0.849 55.576 56.400 0.042 0.000 0.765 10 E CB 1.916 31.638 29.700 0.037 0.000 1.174 10 E HN 0.633 nan 8.360 nan 0.000 0.417 11 L N 4.372 125.613 121.223 0.031 0.000 2.312 11 L HA 0.271 4.603 4.340 -0.013 0.000 0.287 11 L C -0.603 176.279 176.870 0.020 0.000 1.091 11 L CA 0.178 55.034 54.840 0.027 0.000 0.846 11 L CB 0.005 42.077 42.059 0.022 0.000 1.219 11 L HN 0.427 nan 8.230 nan 0.000 0.439 12 M N 3.644 123.256 119.600 0.021 0.000 2.706 12 M HA 0.486 4.958 4.480 -0.013 0.000 0.304 12 M C -0.117 176.188 176.300 0.008 0.000 1.217 12 M CA -0.765 54.541 55.300 0.011 0.000 0.922 12 M CB 1.584 34.190 32.600 0.009 0.000 1.637 12 M HN 0.328 nan 8.290 nan 0.000 0.492 13 K N 1.370 121.771 120.400 0.001 0.000 2.185 13 K HA 0.497 4.809 4.320 -0.013 0.000 0.269 13 K C -2.464 174.134 176.600 -0.004 0.000 0.987 13 K CA -1.894 54.393 56.287 -0.001 0.000 0.865 13 K CB 0.670 33.167 32.500 -0.004 0.000 1.090 13 K HN 0.246 nan 8.250 nan 0.000 0.450 14 P HA -0.061 nan 4.420 nan 0.000 0.263 14 P C 0.789 178.081 177.300 -0.013 0.000 1.175 14 P CA 1.030 64.126 63.100 -0.006 0.000 0.761 14 P CB 0.441 32.139 31.700 -0.004 0.000 0.794 15 G N 1.470 110.259 108.800 -0.019 0.000 2.268 15 G HA2 -0.240 3.712 3.960 -0.013 0.000 0.240 15 G HA3 -0.240 3.712 3.960 -0.013 0.000 0.240 15 G C 0.730 175.612 174.900 -0.030 0.000 1.010 15 G CA -0.326 44.758 45.100 -0.026 0.000 0.618 15 G HN 0.604 nan 8.290 nan 0.000 0.516 16 R N 1.280 121.765 120.500 -0.026 0.000 2.919 16 R HA 0.528 4.860 4.340 -0.013 0.000 0.284 16 R C 0.534 176.809 176.300 -0.042 0.000 1.104 16 R CA 0.889 56.971 56.100 -0.030 0.000 1.207 16 R CB 0.635 30.921 30.300 -0.023 0.000 1.162 16 R HN 0.840 nan 8.270 nan 0.000 0.561 17 S N 0.576 116.247 115.700 -0.049 0.000 2.546 17 S HA 0.655 5.117 4.470 -0.013 0.000 0.274 17 S C -0.890 173.670 174.600 -0.067 0.000 1.121 17 S CA -0.950 57.210 58.200 -0.066 0.000 0.887 17 S CB 1.186 64.342 63.200 -0.073 0.000 1.094 17 S HN 0.550 nan 8.310 nan 0.000 0.474 18 L N 0.517 121.689 121.223 -0.086 0.000 2.465 18 L HA 0.765 5.097 4.340 -0.013 0.000 0.257 18 L C -1.483 175.325 176.870 -0.103 0.000 0.988 18 L CA -0.931 53.862 54.840 -0.079 0.000 0.827 18 L CB 2.138 44.164 42.059 -0.054 0.000 1.397 18 L HN 0.848 nan 8.230 nan 0.000 0.410 19 K N 4.269 124.625 120.400 -0.073 0.000 2.507 19 K HA 0.533 4.845 4.320 -0.013 0.000 0.253 19 K C -0.933 175.688 176.600 0.035 0.000 0.969 19 K CA -0.702 55.551 56.287 -0.058 0.000 0.908 19 K CB 1.154 33.597 32.500 -0.095 0.000 1.127 19 K HN 0.773 nan 8.250 nan 0.000 0.437 20 I N 1.734 122.312 120.570 0.014 0.000 2.365 20 I HA 0.294 4.456 4.170 -0.013 0.000 0.291 20 I C 0.212 176.504 176.117 0.291 0.000 1.004 20 I CA -0.595 60.776 61.300 0.119 0.000 1.311 20 I CB 1.414 39.461 38.000 0.078 0.000 1.401 20 I HN 0.544 nan 8.210 nan 0.000 0.491 21 S N 5.397 121.289 115.700 0.320 0.000 2.687 21 S HA 0.562 5.024 4.470 -0.013 0.000 0.283 21 S C -0.370 174.341 174.600 0.185 0.000 1.170 21 S CA -0.663 57.647 58.200 0.182 0.000 1.008 21 S CB 1.771 65.026 63.200 0.092 0.000 1.026 21 S HN 0.913 nan 8.310 nan 0.000 0.541 22 c N 2.562 121.175 118.600 0.023 0.000 3.078 22 c HA 0.473 5.035 4.570 -0.013 0.000 0.320 22 c C -0.419 173.611 174.090 -0.100 0.000 1.039 22 c CA -0.644 55.679 56.329 -0.010 0.000 1.386 22 c CB -0.606 41.836 42.510 -0.113 0.000 1.836 22 c HN 1.010 nan 8.230 nan 0.000 0.514 23 K N 4.029 124.372 120.400 -0.096 0.000 2.315 23 K HA 0.282 4.595 4.320 -0.013 0.000 0.291 23 K C 0.714 177.260 176.600 -0.090 0.000 1.074 23 K CA 0.325 56.530 56.287 -0.137 0.000 0.936 23 K CB 0.695 33.129 32.500 -0.110 0.000 1.049 23 K HN 0.855 nan 8.250 nan 0.000 0.471 24 T N 0.695 115.184 114.554 -0.109 0.000 2.922 24 T HA 0.447 4.789 4.350 -0.013 0.000 0.285 24 T C 0.341 174.972 174.700 -0.114 0.000 1.005 24 T CA -0.605 61.494 62.100 -0.001 0.000 1.061 24 T CB 1.562 70.555 68.868 0.208 0.000 1.007 24 T HN 0.559 nan 8.240 nan 0.000 0.502 25 T N -2.395 112.128 114.554 -0.051 0.000 2.654 25 T HA 0.663 5.005 4.350 -0.013 0.000 0.289 25 T C 1.164 175.844 174.700 -0.033 0.000 1.062 25 T CA -0.337 61.707 62.100 -0.093 0.000 1.041 25 T CB 0.817 69.651 68.868 -0.057 0.000 1.417 25 T HN 1.727 nan 8.240 nan 0.000 0.510 26 G N 0.173 108.950 108.800 -0.038 0.000 2.200 26 G HA2 -0.192 3.760 3.960 -0.013 0.000 0.268 26 G HA3 -0.192 3.760 3.960 -0.013 0.000 0.268 26 G C -0.064 174.889 174.900 0.089 0.000 0.986 26 G CA 1.649 46.754 45.100 0.008 0.000 0.677 26 G HN 1.801 nan 8.290 nan 0.000 0.532 27 Y N -2.866 117.403 120.300 -0.051 0.000 2.725 27 Y HA 0.695 5.237 4.550 -0.014 0.000 0.333 27 Y C -0.525 175.422 175.900 0.078 0.000 1.242 27 Y CA -2.428 55.670 58.100 -0.004 0.000 1.059 27 Y CB 0.672 39.086 38.460 -0.076 0.000 1.306 27 Y HN 0.066 nan 8.280 nan 0.000 0.454 28 I N 3.727 124.346 120.570 0.082 0.000 2.278 28 I HA 0.078 4.240 4.170 -0.013 0.000 0.296 28 I C 0.707 176.857 176.117 0.055 0.000 1.121 28 I CA -0.035 61.285 61.300 0.032 0.000 1.267 28 I CB 0.251 38.316 38.000 0.109 0.000 1.447 28 I HN 0.788 nan 8.210 nan 0.000 0.509 29 F N 4.964 124.706 119.950 -0.346 0.000 2.176 29 F HA -0.337 4.181 4.527 -0.015 0.000 0.301 29 F C 2.385 178.185 175.800 0.000 0.000 1.071 29 F CA 2.148 59.996 58.000 -0.254 0.000 1.289 29 F CB 0.168 38.996 39.000 -0.286 0.000 1.028 29 F HN 0.527 nan 8.300 nan 0.000 0.494 30 S N -1.566 114.094 115.700 -0.067 0.000 2.597 30 S HA 0.129 4.591 4.470 -0.013 0.000 0.224 30 S C 1.106 175.608 174.600 -0.164 0.000 0.955 30 S CA -0.126 57.958 58.200 -0.193 0.000 0.933 30 S CB -0.354 62.774 63.200 -0.120 0.000 0.788 30 S HN 0.322 nan 8.310 nan 0.000 0.488 31 N N 0.629 119.303 118.700 -0.043 0.000 2.299 31 N HA 0.271 5.003 4.740 -0.013 0.000 0.187 31 N C -1.097 174.258 175.510 -0.258 0.000 1.099 31 N CA 0.326 53.294 53.050 -0.136 0.000 0.867 31 N CB 0.210 38.591 38.487 -0.177 0.000 0.974 31 N HN 0.510 nan 8.380 nan 0.000 0.477 32 Y N -1.669 118.637 120.300 0.010 0.000 2.524 32 Y HA 0.348 4.890 4.550 -0.013 0.000 0.347 32 Y C -0.634 175.236 175.900 -0.048 0.000 1.005 32 Y CA -1.337 56.799 58.100 0.060 0.000 1.025 32 Y CB 0.727 39.227 38.460 0.066 0.000 1.275 32 Y HN -0.156 nan 8.280 nan 0.000 0.460 33 W N 2.941 124.236 121.300 -0.009 0.000 2.184 33 W HA 0.491 5.142 4.660 -0.016 0.000 0.338 33 W C -0.505 175.907 176.519 -0.178 0.000 1.257 33 W CA -0.349 56.914 57.345 -0.136 0.000 1.243 33 W CB 0.441 29.803 29.460 -0.164 0.000 1.122 33 W HN 0.108 nan 8.180 nan 0.000 0.585 34 I N 2.645 123.202 120.570 -0.020 0.000 2.378 34 I HA 0.211 4.373 4.170 -0.013 0.000 0.291 34 I C -0.060 175.869 176.117 -0.314 0.000 0.992 34 I CA -0.921 60.242 61.300 -0.229 0.000 1.154 34 I CB 1.062 38.882 38.000 -0.300 0.000 1.315 34 I HN 0.464 nan 8.210 nan 0.000 0.448 35 E N 5.243 125.219 120.200 -0.374 0.000 2.221 35 E HA 0.413 4.755 4.350 -0.013 0.000 0.268 35 E C -1.661 174.649 176.600 -0.483 0.000 0.933 35 E CA -0.645 55.588 56.400 -0.279 0.000 0.809 35 E CB 2.106 31.857 29.700 0.084 0.000 1.190 35 E HN 0.337 nan 8.360 nan 0.000 0.406 36 W N 0.920 122.034 121.300 -0.311 0.000 2.632 36 W HA 0.488 5.147 4.660 -0.002 0.000 0.328 36 W C -0.742 175.716 176.519 -0.101 0.000 1.044 36 W CA -0.598 56.651 57.345 -0.161 0.000 1.225 36 W CB 1.443 30.854 29.460 -0.081 0.000 1.396 36 W HN 0.128 nan 8.180 nan 0.000 0.499 37 V N 3.227 123.315 119.914 0.290 0.000 2.656 37 V HA 0.427 4.539 4.120 -0.013 0.000 0.307 37 V C -0.312 176.011 176.094 0.382 0.000 1.051 37 V CA -1.497 60.998 62.300 0.325 0.000 0.893 37 V CB 1.801 33.889 31.823 0.442 0.000 0.999 37 V HN 0.457 nan 8.190 nan 0.000 0.426 38 K N 3.414 123.955 120.400 0.235 0.000 2.156 38 K HA 0.565 4.877 4.320 -0.013 0.000 0.254 38 K C -0.906 175.767 176.600 0.122 0.000 0.950 38 K CA -0.614 55.737 56.287 0.107 0.000 0.849 38 K CB 1.403 33.965 32.500 0.104 0.000 1.100 38 K HN 0.647 nan 8.250 nan 0.000 0.434 39 Q N 3.692 123.482 119.800 -0.016 0.000 2.444 39 Q HA 0.204 4.537 4.340 -0.013 0.000 0.251 39 Q C -1.361 174.619 176.000 -0.034 0.000 0.939 39 Q CA -0.484 55.360 55.803 0.069 0.000 0.740 39 Q CB 1.637 30.507 28.738 0.219 0.000 1.308 39 Q HN 0.603 nan 8.270 nan 0.000 0.461 40 R N 2.612 123.100 120.500 -0.019 0.000 2.410 40 R HA 0.413 4.745 4.340 -0.013 0.000 0.288 40 R C -2.315 174.008 176.300 0.039 0.000 1.051 40 R CA -1.629 54.416 56.100 -0.092 0.000 1.021 40 R CB 0.824 30.919 30.300 -0.341 0.000 1.032 40 R HN 0.267 nan 8.270 nan 0.000 0.481 41 P HA 0.023 nan 4.420 nan 0.000 0.267 41 P C 0.037 177.493 177.300 0.260 0.000 1.205 41 P CA 0.774 63.939 63.100 0.109 0.000 0.765 41 P CB 0.818 32.557 31.700 0.065 0.000 0.828 42 G N 1.010 109.933 108.800 0.206 0.000 2.143 42 G HA2 -0.214 3.738 3.960 -0.013 0.000 0.248 42 G HA3 -0.214 3.738 3.960 -0.013 0.000 0.248 42 G C -0.011 174.947 174.900 0.096 0.000 0.991 42 G CA 0.045 45.239 45.100 0.157 0.000 0.689 42 G HN 0.641 nan 8.290 nan 0.000 0.522 43 H N -1.435 117.660 119.070 0.041 0.000 2.908 43 H HA 0.676 5.229 4.556 -0.005 0.000 0.350 43 H C 1.193 176.556 175.328 0.057 0.000 1.217 43 H CA 0.193 56.272 56.048 0.051 0.000 1.168 43 H CB 0.782 30.582 29.762 0.063 0.000 1.891 43 H HN 0.339 nan 8.280 nan 0.000 0.566 44 G N -0.210 108.702 108.800 0.186 0.000 2.711 44 G HA2 0.335 4.287 3.960 -0.013 0.000 0.186 44 G HA3 0.335 4.287 3.960 -0.013 0.000 0.186 44 G C -0.711 174.282 174.900 0.155 0.000 1.635 44 G CA -0.353 44.825 45.100 0.131 0.000 1.065 44 G HN 0.376 nan 8.290 nan 0.000 0.545 45 L N 0.016 121.330 121.223 0.152 0.000 2.410 45 L HA 0.480 4.813 4.340 -0.013 0.000 0.270 45 L C -0.715 176.287 176.870 0.220 0.000 0.983 45 L CA -0.446 54.505 54.840 0.185 0.000 0.822 45 L CB 2.369 44.517 42.059 0.148 0.000 1.285 45 L HN 0.500 nan 8.230 nan 0.000 0.409 46 E N 1.356 121.710 120.200 0.257 0.000 2.244 46 E HA 0.296 4.638 4.350 -0.013 0.000 0.266 46 E C -1.760 175.020 176.600 0.300 0.000 0.914 46 E CA -0.763 55.814 56.400 0.294 0.000 0.794 46 E CB 2.820 32.728 29.700 0.348 0.000 1.210 46 E HN 0.437 nan 8.360 nan 0.000 0.414 47 W N 3.781 125.150 121.300 0.116 0.000 2.376 47 W HA 0.378 5.034 4.660 -0.007 0.000 0.312 47 W C -0.317 176.212 176.519 0.016 0.000 1.060 47 W CA -0.368 57.027 57.345 0.085 0.000 1.221 47 W CB 0.421 29.937 29.460 0.093 0.000 1.281 47 W HN 0.591 nan 8.180 nan 0.000 0.456 48 I N 4.729 124.964 120.570 -0.557 0.000 2.270 48 I HA 0.321 4.483 4.170 -0.013 0.000 0.239 48 I C 1.482 177.178 176.117 -0.702 0.000 1.080 48 I CA 1.149 62.026 61.300 -0.704 0.000 1.383 48 I CB -0.546 37.124 38.000 -0.549 0.000 1.097 48 I HN 0.581 nan 8.210 nan 0.000 0.420 49 G N 0.663 108.873 108.800 -0.983 0.000 2.335 49 G HA2 0.385 4.338 3.960 -0.013 0.000 0.291 49 G HA3 0.385 4.338 3.960 -0.013 0.000 0.291 49 G C -1.827 172.721 174.900 -0.586 0.000 1.261 49 G CA -0.624 43.898 45.100 -0.964 0.000 0.871 49 G HN 0.202 nan 8.290 nan 0.000 0.491 50 K N -1.155 119.098 120.400 -0.244 0.000 2.546 50 K HA 0.770 5.082 4.320 -0.013 0.000 0.264 50 K C -1.713 174.971 176.600 0.139 0.000 0.937 50 K CA -0.935 55.301 56.287 -0.085 0.000 0.833 50 K CB 2.868 35.507 32.500 0.231 0.000 1.378 50 K HN 0.754 nan 8.250 nan 0.000 0.432 51 I N 2.859 123.469 120.570 0.066 0.000 2.498 51 I HA 0.283 4.445 4.170 -0.013 0.000 0.290 51 I C -1.565 174.350 176.117 -0.336 0.000 1.032 51 I CA -1.510 59.763 61.300 -0.044 0.000 1.073 51 I CB 1.767 39.757 38.000 -0.017 0.000 1.251 51 I HN 0.734 nan 8.210 nan 0.000 0.426 52 L N 10.308 130.961 121.223 -0.950 0.000 2.288 52 L HA 0.594 4.926 4.340 -0.013 0.000 0.283 52 L C -2.406 174.084 176.870 -0.634 0.000 1.072 52 L CA -1.921 52.210 54.840 -1.182 0.000 0.862 52 L CB 0.281 41.227 42.059 -1.855 0.000 1.245 52 L HN 0.356 nan 8.230 nan 0.000 0.432 53 P HA 0.123 nan 4.420 nan 0.000 0.263 53 P C 0.871 178.028 177.300 -0.239 0.000 1.175 53 P CA 1.424 64.331 63.100 -0.322 0.000 0.761 53 P CB 0.662 31.976 31.700 -0.643 0.000 0.794 54 G N 3.737 112.471 108.800 -0.110 0.000 4.825 54 G HA2 -0.375 3.577 3.960 -0.013 0.000 0.224 54 G HA3 -0.375 3.577 3.960 -0.013 0.000 0.224 54 G C 1.514 176.308 174.900 -0.177 0.000 1.356 54 G CA 0.502 45.539 45.100 -0.106 0.000 0.966 54 G HN 0.778 nan 8.290 nan 0.000 0.690 55 G N 1.721 110.347 108.800 -0.289 0.000 2.689 55 G HA2 0.352 4.304 3.960 -0.013 0.000 0.216 55 G HA3 0.352 4.304 3.960 -0.013 0.000 0.216 55 G C 1.750 176.481 174.900 -0.282 0.000 1.119 55 G CA 1.539 46.418 45.100 -0.368 0.000 0.732 55 G HN 2.419 nan 8.290 nan 0.000 0.576 56 G N -1.120 107.551 108.800 -0.215 0.000 2.220 56 G HA2 0.047 4.000 3.960 -0.013 0.000 0.248 56 G HA3 0.047 4.000 3.960 -0.013 0.000 0.248 56 G C -0.035 174.780 174.900 -0.142 0.000 0.791 56 G CA 0.693 45.712 45.100 -0.136 0.000 1.197 56 G HN 1.165 nan 8.290 nan 0.000 0.336 57 S N 1.631 117.200 115.700 -0.218 0.000 2.563 57 S HA 0.652 5.114 4.470 -0.013 0.000 0.279 57 S C -0.801 173.723 174.600 -0.127 0.000 1.155 57 S CA -0.889 57.219 58.200 -0.153 0.000 0.928 57 S CB 1.050 64.067 63.200 -0.304 0.000 1.107 57 S HN 0.667 nan 8.310 nan 0.000 0.462 58 N N 1.597 120.403 118.700 0.177 0.000 2.277 58 N HA 0.618 5.350 4.740 -0.013 0.000 0.286 58 N C -1.698 173.976 175.510 0.274 0.000 1.140 58 N CA -0.486 52.698 53.050 0.224 0.000 0.799 58 N CB 2.368 40.954 38.487 0.166 0.000 1.596 58 N HN 0.556 nan 8.380 nan 0.000 0.473 59 T N 1.216 115.863 114.554 0.156 0.000 2.993 59 T HA 0.474 4.816 4.350 -0.013 0.000 0.312 59 T C -1.355 173.329 174.700 -0.027 0.000 1.115 59 T CA -0.473 61.732 62.100 0.174 0.000 1.027 59 T CB 0.913 69.937 68.868 0.261 0.000 1.116 59 T HN 0.262 nan 8.240 nan 0.000 0.464 60 Y N 1.340 121.776 120.300 0.227 0.000 2.485 60 Y HA 0.531 5.074 4.550 -0.010 0.000 0.345 60 Y C 0.463 176.446 175.900 0.138 0.000 0.998 60 Y CA -1.243 56.920 58.100 0.105 0.000 1.059 60 Y CB 1.331 39.816 38.460 0.042 0.000 1.234 60 Y HN 0.537 nan 8.280 nan 0.000 0.461 61 N N 2.304 121.128 118.700 0.207 0.000 2.452 61 N HA -0.034 4.698 4.740 -0.013 0.000 0.266 61 N C 0.493 176.214 175.510 0.352 0.000 1.175 61 N CA 0.377 53.653 53.050 0.377 0.000 0.945 61 N CB 0.634 39.354 38.487 0.388 0.000 1.063 61 N HN 0.679 nan 8.380 nan 0.000 0.472 62 D N 3.000 123.573 120.400 0.288 0.000 2.192 62 D HA -0.299 4.333 4.640 -0.013 0.000 0.189 62 D C 1.378 177.761 176.300 0.140 0.000 1.007 62 D CA 1.722 55.834 54.000 0.186 0.000 0.859 62 D CB -0.024 40.865 40.800 0.147 0.000 0.936 62 D HN 0.792 nan 8.370 nan 0.000 0.447 63 K N -0.467 120.027 120.400 0.156 0.000 2.286 63 K HA -0.155 4.157 4.320 -0.013 0.000 0.203 63 K C 1.331 177.838 176.600 -0.154 0.000 1.045 63 K CA 1.039 57.331 56.287 0.008 0.000 0.935 63 K CB -0.224 32.282 32.500 0.011 0.000 0.737 63 K HN 0.144 nan 8.250 nan 0.000 0.460 64 F N 1.029 121.000 119.950 0.034 0.000 2.678 64 F HA 0.258 4.775 4.527 -0.016 0.000 0.305 64 F C 0.035 175.752 175.800 -0.138 0.000 1.090 64 F CA -0.400 57.588 58.000 -0.020 0.000 1.272 64 F CB 0.529 39.544 39.000 0.024 0.000 1.060 64 F HN -0.274 nan 8.300 nan 0.000 0.576 65 K N 0.327 120.724 120.400 -0.005 0.000 2.368 65 K HA 0.408 4.720 4.320 -0.013 0.000 0.282 65 K C 1.083 177.576 176.600 -0.178 0.000 1.035 65 K CA 0.759 56.931 56.287 -0.191 0.000 0.973 65 K CB 0.613 33.052 32.500 -0.103 0.000 0.957 65 K HN 0.300 nan 8.250 nan 0.000 0.474 66 G N 2.501 111.156 108.800 -0.242 0.000 2.232 66 G HA2 -0.271 3.681 3.960 -0.013 0.000 0.226 66 G HA3 -0.271 3.681 3.960 -0.013 0.000 0.226 66 G C 0.908 175.706 174.900 -0.170 0.000 0.996 66 G CA 0.552 45.545 45.100 -0.179 0.000 0.626 66 G HN 0.571 nan 8.290 nan 0.000 0.509 67 K N 0.662 120.960 120.400 -0.170 0.000 2.403 67 K HA 0.731 5.043 4.320 -0.013 0.000 0.199 67 K C 0.998 177.505 176.600 -0.156 0.000 1.199 67 K CA 1.513 57.727 56.287 -0.121 0.000 0.924 67 K CB 0.323 32.790 32.500 -0.055 0.000 1.137 67 K HN 1.055 nan 8.250 nan 0.000 0.510 68 A N 0.453 123.139 122.820 -0.225 0.000 2.317 68 A HA 0.686 4.998 4.320 -0.013 0.000 0.327 68 A C -1.088 176.134 177.584 -0.604 0.000 1.178 68 A CA -0.468 51.344 52.037 -0.375 0.000 0.817 68 A CB 1.148 19.954 19.000 -0.323 0.000 1.189 68 A HN 0.180 nan 8.150 nan 0.000 0.489 69 T N 2.584 116.828 114.554 -0.517 0.000 3.031 69 T HA 0.533 4.875 4.350 -0.013 0.000 0.305 69 T C -1.152 173.422 174.700 -0.210 0.000 0.985 69 T CA -0.104 61.779 62.100 -0.361 0.000 1.008 69 T CB 0.237 68.969 68.868 -0.228 0.000 1.005 69 T HN 0.339 nan 8.240 nan 0.000 0.444 70 F N 2.551 122.627 119.950 0.209 0.000 2.421 70 F HA 0.734 5.255 4.527 -0.009 0.000 0.337 70 F C 1.150 177.025 175.800 0.125 0.000 1.105 70 F CA -0.867 57.186 58.000 0.088 0.000 1.049 70 F CB 1.564 40.606 39.000 0.070 0.000 1.139 70 F HN 0.573 nan 8.300 nan 0.000 0.479 71 T N -0.589 114.180 114.554 0.358 0.000 2.864 71 T HA 0.938 5.280 4.350 -0.013 0.000 0.299 71 T C -1.192 173.723 174.700 0.359 0.000 1.166 71 T CA -1.023 61.248 62.100 0.285 0.000 1.007 71 T CB 1.962 70.953 68.868 0.205 0.000 1.219 71 T HN 0.976 nan 8.240 nan 0.000 0.506 72 A N 0.826 123.828 122.820 0.303 0.000 2.517 72 A HA 0.643 4.955 4.320 -0.013 0.000 0.297 72 A C -1.437 176.312 177.584 0.274 0.000 1.050 72 A CA -0.742 51.497 52.037 0.336 0.000 0.694 72 A CB 1.758 20.963 19.000 0.342 0.000 1.277 72 A HN 0.852 nan 8.150 nan 0.000 0.400 73 D N 2.740 123.268 120.400 0.213 0.000 2.500 73 D HA 0.268 4.900 4.640 -0.013 0.000 0.219 73 D C 1.419 177.713 176.300 -0.010 0.000 1.137 73 D CA 0.543 54.611 54.000 0.112 0.000 0.946 73 D CB 0.434 41.309 40.800 0.126 0.000 1.022 73 D HN 0.528 nan 8.370 nan 0.000 0.518 74 T N -0.627 113.989 114.554 0.103 0.000 3.570 74 T HA -0.039 4.303 4.350 -0.013 0.000 0.258 74 T C 1.127 175.817 174.700 -0.018 0.000 1.178 74 T CA 0.296 62.457 62.100 0.103 0.000 1.002 74 T CB -0.111 68.864 68.868 0.179 0.000 0.993 74 T HN 0.094 nan 8.240 nan 0.000 0.567 75 S N 0.877 116.538 115.700 -0.065 0.000 2.545 75 S HA 0.101 4.563 4.470 -0.013 0.000 0.232 75 S C 2.065 176.594 174.600 -0.118 0.000 1.070 75 S CA 0.242 58.403 58.200 -0.066 0.000 0.923 75 S CB 0.303 63.482 63.200 -0.035 0.000 0.806 75 S HN 0.766 nan 8.310 nan 0.000 0.506 76 S N 1.338 116.939 115.700 -0.164 0.000 2.523 76 S HA 0.206 4.669 4.470 -0.013 0.000 0.217 76 S C 0.217 174.593 174.600 -0.374 0.000 0.996 76 S CA -0.338 57.742 58.200 -0.199 0.000 0.921 76 S CB -0.207 62.913 63.200 -0.134 0.000 0.829 76 S HN 0.342 nan 8.310 nan 0.000 0.495 77 N N 1.344 119.679 118.700 -0.610 0.000 2.746 77 N HA -0.108 4.625 4.740 -0.013 0.000 0.250 77 N C -1.120 173.674 175.510 -1.194 0.000 1.055 77 N CA 0.869 53.104 53.050 -1.358 0.000 0.699 77 N CB -1.564 36.387 38.487 -0.894 0.000 0.919 77 N HN 0.593 nan 8.380 nan 0.000 0.548 78 I N 0.037 120.099 120.570 -0.847 0.000 2.436 78 I HA 0.591 4.753 4.170 -0.013 0.000 0.289 78 I C 0.363 176.207 176.117 -0.455 0.000 1.010 78 I CA -0.789 60.176 61.300 -0.558 0.000 1.098 78 I CB 1.999 39.703 38.000 -0.493 0.000 1.266 78 I HN 0.152 nan 8.210 nan 0.000 0.434 79 A N 6.100 128.796 122.820 -0.206 0.000 2.325 79 A HA 0.850 5.163 4.320 -0.013 0.000 0.333 79 A C -1.588 176.023 177.584 0.046 0.000 1.155 79 A CA -0.297 51.812 52.037 0.120 0.000 0.814 79 A CB 0.835 20.049 19.000 0.357 0.000 1.206 79 A HN 0.602 nan 8.150 nan 0.000 0.482 80 Y N 0.335 120.892 120.300 0.427 0.000 2.477 80 Y HA 0.612 5.153 4.550 -0.014 0.000 0.347 80 Y C -0.034 175.882 175.900 0.027 0.000 0.981 80 Y CA -0.601 57.648 58.100 0.249 0.000 1.033 80 Y CB 2.297 40.822 38.460 0.109 0.000 1.245 80 Y HN 0.687 nan 8.280 nan 0.000 0.455 81 M N 3.541 122.964 119.600 -0.295 0.000 2.253 81 M HA 0.405 4.877 4.480 -0.013 0.000 0.314 81 M C -1.474 174.618 176.300 -0.347 0.000 1.019 81 M CA -0.631 54.327 55.300 -0.571 0.000 0.932 81 M CB 1.784 33.503 32.600 -1.467 0.000 1.606 81 M HN 0.886 nan 8.290 nan 0.000 0.430 82 Q N 4.733 124.380 119.800 -0.255 0.000 2.290 82 Q HA 0.557 4.889 4.340 -0.013 0.000 0.259 82 Q C -1.894 173.957 176.000 -0.249 0.000 0.941 82 Q CA -0.552 55.122 55.803 -0.214 0.000 0.912 82 Q CB 1.381 30.025 28.738 -0.158 0.000 1.244 82 Q HN 0.796 nan 8.270 nan 0.000 0.441 83 L N 3.685 124.769 121.223 -0.231 0.000 2.262 83 L HA 0.415 4.747 4.340 -0.013 0.000 0.288 83 L C -0.056 176.729 176.870 -0.141 0.000 1.035 83 L CA -0.630 54.086 54.840 -0.206 0.000 0.820 83 L CB 1.365 43.274 42.059 -0.250 0.000 1.204 83 L HN 0.688 nan 8.230 nan 0.000 0.424 84 S N 0.914 116.537 115.700 -0.129 0.000 2.646 84 S HA 0.358 4.820 4.470 -0.013 0.000 0.276 84 S C 0.481 175.034 174.600 -0.080 0.000 1.222 84 S CA -0.673 57.466 58.200 -0.103 0.000 1.014 84 S CB 1.546 64.680 63.200 -0.110 0.000 0.991 84 S HN 0.567 nan 8.310 nan 0.000 0.533 85 S N 0.939 116.599 115.700 -0.066 0.000 3.247 85 S HA -0.125 4.337 4.470 -0.013 0.000 0.341 85 S C 0.280 174.855 174.600 -0.042 0.000 0.924 85 S CA 0.108 58.277 58.200 -0.052 0.000 1.323 85 S CB -1.791 61.377 63.200 -0.054 0.000 0.918 85 S HN 0.611 nan 8.310 nan 0.000 0.523 86 L N 2.008 123.210 121.223 -0.035 0.000 2.578 86 L HA 0.122 4.454 4.340 -0.013 0.000 0.279 86 L C 1.279 178.143 176.870 -0.010 0.000 1.227 86 L CA 0.387 55.216 54.840 -0.018 0.000 0.900 86 L CB -0.036 42.016 42.059 -0.011 0.000 1.144 86 L HN 0.598 nan 8.230 nan 0.000 0.496 87 T N -2.053 112.500 114.554 -0.002 0.000 2.910 87 T HA 0.275 4.617 4.350 -0.013 0.000 0.287 87 T C 1.052 175.759 174.700 0.012 0.000 1.050 87 T CA -0.186 61.913 62.100 -0.002 0.000 1.011 87 T CB 1.628 70.489 68.868 -0.012 0.000 1.195 87 T HN 0.573 nan 8.240 nan 0.000 0.540 88 S N 0.075 115.781 115.700 0.010 0.000 2.419 88 S HA -0.151 4.311 4.470 -0.013 0.000 0.235 88 S C 1.399 176.007 174.600 0.014 0.000 1.019 88 S CA 0.972 59.181 58.200 0.015 0.000 0.982 88 S CB -0.735 62.473 63.200 0.013 0.000 0.789 88 S HN 0.757 nan 8.310 nan 0.000 0.490 89 E N 1.312 121.515 120.200 0.005 0.000 2.418 89 E HA -0.068 4.274 4.350 -0.013 0.000 0.197 89 E C 0.589 177.203 176.600 0.022 0.000 1.026 89 E CA 0.842 57.237 56.400 -0.009 0.000 0.862 89 E CB -0.285 29.401 29.700 -0.023 0.000 0.799 89 E HN 0.636 nan 8.360 nan 0.000 0.518 90 D N 0.436 120.879 120.400 0.072 0.000 2.349 90 D HA 0.011 4.644 4.640 -0.013 0.000 0.215 90 D C 0.065 176.487 176.300 0.203 0.000 1.016 90 D CA 0.236 54.347 54.000 0.186 0.000 0.870 90 D CB 0.149 41.041 40.800 0.154 0.000 0.917 90 D HN -0.156 nan 8.370 nan 0.000 0.524 91 S N 0.643 116.397 115.700 0.089 0.000 2.498 91 S HA 0.540 5.003 4.470 -0.013 0.000 0.281 91 S C 0.293 174.882 174.600 -0.017 0.000 1.265 91 S CA -0.247 57.992 58.200 0.066 0.000 1.071 91 S CB 0.929 64.149 63.200 0.032 0.000 0.894 91 S HN 0.333 nan 8.310 nan 0.000 0.491 92 A N 3.311 126.080 122.820 -0.085 0.000 2.573 92 A HA 0.723 5.036 4.320 -0.013 0.000 0.310 92 A C -1.696 175.681 177.584 -0.345 0.000 1.142 92 A CA -0.650 51.207 52.037 -0.301 0.000 0.620 92 A CB 0.760 19.411 19.000 -0.582 0.000 1.382 92 A HN 0.541 nan 8.150 nan 0.000 0.545 93 V N 0.928 120.582 119.914 -0.433 0.000 2.443 93 V HA 0.526 4.638 4.120 -0.013 0.000 0.293 93 V C -1.499 174.286 176.094 -0.516 0.000 1.021 93 V CA -0.269 61.823 62.300 -0.345 0.000 0.848 93 V CB 0.814 32.482 31.823 -0.259 0.000 0.998 93 V HN 0.667 nan 8.190 nan 0.000 0.424 94 Y N 4.099 124.293 120.300 -0.177 0.000 2.387 94 Y HA 0.732 5.268 4.550 -0.024 0.000 0.330 94 Y C -0.391 175.413 175.900 -0.159 0.000 1.133 94 Y CA -0.632 57.445 58.100 -0.037 0.000 1.152 94 Y CB 1.528 40.052 38.460 0.105 0.000 1.215 94 Y HN 0.533 nan 8.280 nan 0.000 0.466 95 Y N 0.208 120.752 120.300 0.408 0.000 2.545 95 Y HA 0.591 5.136 4.550 -0.009 0.000 0.348 95 Y C -0.409 175.492 175.900 0.001 0.000 1.002 95 Y CA -1.554 56.685 58.100 0.232 0.000 1.039 95 Y CB 1.603 40.218 38.460 0.258 0.000 1.271 95 Y HN 0.734 nan 8.280 nan 0.000 0.467 96 c N 0.508 119.014 118.600 -0.157 0.000 2.435 96 c HA 1.035 5.597 4.570 -0.013 0.000 0.333 96 c C -0.193 173.513 174.090 -0.640 0.000 1.202 96 c CA -0.815 55.039 56.329 -0.791 0.000 1.830 96 c CB 0.416 42.212 42.510 -1.189 0.000 2.326 96 c HN 1.032 nan 8.230 nan 0.000 0.507 97 A N 2.588 124.936 122.820 -0.787 0.000 2.515 97 A HA 0.805 5.117 4.320 -0.013 0.000 0.298 97 A C -0.636 176.651 177.584 -0.494 0.000 1.059 97 A CA -0.594 50.915 52.037 -0.880 0.000 0.698 97 A CB 1.190 19.202 19.000 -1.647 0.000 1.289 97 A HN 0.986 nan 8.150 nan 0.000 0.404 98 R N 1.040 121.351 120.500 -0.315 0.000 2.389 98 R HA 0.461 4.794 4.340 -0.013 0.000 0.295 98 R C 0.445 176.669 176.300 -0.127 0.000 1.075 98 R CA 0.974 56.929 56.100 -0.241 0.000 1.005 98 R CB 0.938 31.000 30.300 -0.397 0.000 0.987 98 R HN 0.958 nan 8.270 nan 0.000 0.452 99 G N 2.601 111.378 108.800 -0.038 0.000 3.387 99 G HA2 0.042 3.995 3.960 -0.013 0.000 0.194 99 G HA3 0.042 3.995 3.960 -0.013 0.000 0.194 99 G C -0.607 174.350 174.900 0.096 0.000 1.417 99 G CA -0.320 44.814 45.100 0.058 0.000 0.777 99 G HN 0.637 nan 8.290 nan 0.000 0.721 100 E N 0.898 120.907 120.200 -0.319 0.000 2.442 100 E HA 0.153 4.495 4.350 -0.013 0.000 0.260 100 E C -0.884 175.788 176.600 0.119 0.000 1.148 100 E CA 0.076 56.231 56.400 -0.408 0.000 0.976 100 E CB 0.488 29.437 29.700 -1.252 0.000 0.967 100 E HN 0.455 nan 8.360 nan 0.000 0.454 101 D N 2.121 122.548 120.400 0.044 0.000 2.498 101 D HA -0.016 4.617 4.640 -0.013 0.000 0.247 101 D C 0.643 176.792 176.300 -0.251 0.000 1.070 101 D CA -0.639 53.292 54.000 -0.115 0.000 0.842 101 D CB 0.687 41.271 40.800 -0.360 0.000 1.361 101 D HN 0.541 nan 8.370 nan 0.000 0.484 102 Y N 3.055 123.235 120.300 -0.201 0.000 2.110 102 Y HA -0.425 4.117 4.550 -0.014 0.000 0.258 102 Y C 1.734 177.613 175.900 -0.034 0.000 1.271 102 Y CA 2.911 60.974 58.100 -0.062 0.000 1.080 102 Y CB -1.048 37.373 38.460 -0.066 0.000 0.892 102 Y HN 0.649 nan 8.280 nan 0.000 0.510 103 Y N -1.631 118.551 120.300 -0.197 0.000 2.497 103 Y HA 0.301 4.844 4.550 -0.012 0.000 0.292 103 Y C 1.666 177.485 175.900 -0.136 0.000 1.137 103 Y CA 0.528 58.487 58.100 -0.234 0.000 1.285 103 Y CB -1.149 37.312 38.460 0.002 0.000 0.991 103 Y HN 0.351 nan 8.280 nan 0.000 0.556 104 A N -2.092 120.551 122.820 -0.296 0.000 3.194 104 A HA -0.258 4.054 4.320 -0.013 0.000 0.235 104 A C 0.406 177.943 177.584 -0.079 0.000 1.339 104 A CA 1.079 53.003 52.037 -0.188 0.000 0.930 104 A CB -2.868 16.016 19.000 -0.192 0.000 1.101 104 A HN 0.651 nan 8.150 nan 0.000 0.713 105 Y N -1.696 118.742 120.300 0.231 0.000 2.284 105 Y HA 0.226 4.768 4.550 -0.013 0.000 0.293 105 Y C 1.328 177.406 175.900 0.298 0.000 1.140 105 Y CA 1.399 59.724 58.100 0.376 0.000 1.153 105 Y CB 0.033 38.840 38.460 0.579 0.000 1.114 105 Y HN 0.676 nan 8.280 nan 0.000 0.521 106 W N 1.628 123.102 121.300 0.291 0.000 2.345 106 W HA 0.189 4.841 4.660 -0.013 0.000 0.308 106 W C -1.595 175.009 176.519 0.141 0.000 1.273 106 W CA -0.014 57.447 57.345 0.194 0.000 1.243 106 W CB 0.618 30.200 29.460 0.203 0.000 1.260 106 W HN 0.047 nan 8.180 nan 0.000 0.509 107 Y N 6.668 126.672 120.300 -0.494 0.000 2.475 107 Y HA 0.449 4.991 4.550 -0.014 0.000 0.343 107 Y C -1.716 173.832 175.900 -0.587 0.000 1.068 107 Y CA -1.435 56.403 58.100 -0.436 0.000 1.307 107 Y CB 0.104 38.383 38.460 -0.302 0.000 1.097 107 Y HN 0.115 nan 8.280 nan 0.000 0.530 108 V N 6.057 125.757 119.914 -0.358 0.000 2.888 108 V HA 0.379 4.492 4.120 -0.013 0.000 0.309 108 V C -0.447 175.629 176.094 -0.030 0.000 1.114 108 V CA -1.038 61.063 62.300 -0.331 0.000 0.940 108 V CB 2.798 34.251 31.823 -0.618 0.000 1.021 108 V HN 0.504 nan 8.190 nan 0.000 0.426 109 L N 3.991 125.253 121.223 0.064 0.000 2.356 109 L HA 0.314 4.646 4.340 -0.013 0.000 0.282 109 L C 0.664 177.741 176.870 0.345 0.000 1.132 109 L CA -0.344 54.591 54.840 0.159 0.000 0.923 109 L CB 0.172 42.370 42.059 0.231 0.000 1.278 109 L HN 0.879 nan 8.230 nan 0.000 0.436 110 D N 0.731 121.226 120.400 0.158 0.000 2.290 110 D HA -0.084 4.548 4.640 -0.013 0.000 0.224 110 D C 0.158 176.430 176.300 -0.048 0.000 0.967 110 D CA 0.688 54.688 54.000 0.001 0.000 0.893 110 D CB -0.100 40.593 40.800 -0.177 0.000 1.037 110 D HN 0.179 nan 8.370 nan 0.000 0.477 111 Y N -0.499 119.897 120.300 0.160 0.000 2.313 111 Y HA 0.425 4.967 4.550 -0.014 0.000 0.332 111 Y C -0.380 175.541 175.900 0.035 0.000 1.071 111 Y CA -0.943 57.236 58.100 0.131 0.000 1.169 111 Y CB 0.784 39.213 38.460 -0.051 0.000 1.192 111 Y HN -0.096 nan 8.280 nan 0.000 0.487 112 W N 1.123 122.467 121.300 0.073 0.000 2.689 112 W HA 0.663 5.314 4.660 -0.015 0.000 0.340 112 W C 0.325 176.892 176.519 0.081 0.000 1.060 112 W CA -1.446 55.917 57.345 0.030 0.000 1.218 112 W CB 1.443 30.866 29.460 -0.063 0.000 1.410 112 W HN 0.683 nan 8.180 nan 0.000 0.528 113 G N 1.355 110.278 108.800 0.204 0.000 2.599 113 G HA2 0.220 4.172 3.960 -0.013 0.000 0.264 113 G HA3 0.220 4.172 3.960 -0.013 0.000 0.264 113 G C 0.640 175.754 174.900 0.357 0.000 1.200 113 G CA -0.445 44.780 45.100 0.207 0.000 0.896 113 G HN 0.551 nan 8.290 nan 0.000 0.536 114 Q N 0.074 120.035 119.800 0.269 0.000 2.515 114 Q HA 0.202 4.534 4.340 -0.013 0.000 0.212 114 Q C 0.826 177.023 176.000 0.328 0.000 0.970 114 Q CA 0.871 56.846 55.803 0.287 0.000 0.941 114 Q CB -0.396 28.448 28.738 0.177 0.000 0.998 114 Q HN 1.719 nan 8.270 nan 0.000 0.518 115 G N 0.206 109.170 108.800 0.272 0.000 2.705 115 G HA2 -0.161 3.791 3.960 -0.013 0.000 0.686 115 G HA3 -0.161 3.791 3.960 -0.013 0.000 0.686 115 G C -0.903 173.978 174.900 -0.032 0.000 1.285 115 G CA -0.229 44.798 45.100 -0.122 0.000 0.800 115 G HN 0.192 nan 8.290 nan 0.000 0.611 116 T N 2.076 116.603 114.554 -0.044 0.000 2.833 116 T HA 0.589 4.931 4.350 -0.013 0.000 0.297 116 T C 0.370 175.115 174.700 0.074 0.000 1.015 116 T CA -0.081 62.061 62.100 0.071 0.000 0.963 116 T CB 1.298 70.261 68.868 0.159 0.000 0.955 116 T HN 0.766 nan 8.240 nan 0.000 0.449 117 T N 3.634 118.218 114.554 0.049 0.000 2.737 117 T HA 0.328 4.670 4.350 -0.013 0.000 0.296 117 T C 0.210 174.968 174.700 0.097 0.000 0.922 117 T CA -0.261 61.867 62.100 0.047 0.000 1.079 117 T CB 0.218 69.105 68.868 0.031 0.000 0.892 117 T HN 0.290 nan 8.240 nan 0.000 0.514 118 V N 4.994 124.998 119.914 0.151 0.000 2.347 118 V HA 0.383 4.495 4.120 -0.013 0.000 0.280 118 V C 0.346 176.509 176.094 0.115 0.000 1.021 118 V CA -0.653 61.746 62.300 0.166 0.000 0.847 118 V CB 1.595 33.599 31.823 0.303 0.000 0.990 118 V HN 0.900 nan 8.190 nan 0.000 0.444 119 T N 4.572 119.170 114.554 0.074 0.000 2.809 119 T HA 0.401 4.743 4.350 -0.013 0.000 0.296 119 T C -0.213 174.514 174.700 0.045 0.000 1.015 119 T CA -0.366 61.766 62.100 0.053 0.000 0.954 119 T CB 1.372 70.263 68.868 0.038 0.000 0.950 119 T HN 0.297 nan 8.240 nan 0.000 0.450 120 V N 4.180 124.120 119.914 0.044 0.000 2.427 120 V HA 0.151 4.263 4.120 -0.013 0.000 0.268 120 V C 1.029 177.136 176.094 0.023 0.000 1.046 120 V CA -0.558 61.761 62.300 0.031 0.000 0.970 120 V CB 0.808 32.649 31.823 0.030 0.000 1.001 120 V HN 1.053 nan 8.190 nan 0.000 0.476 121 S N 2.316 118.027 115.700 0.018 0.000 4.085 121 S HA 0.010 4.473 4.470 -0.013 0.000 0.189 121 S C 1.291 175.899 174.600 0.012 0.000 1.392 121 S CA 0.068 58.277 58.200 0.015 0.000 0.972 121 S CB -0.328 62.879 63.200 0.013 0.000 1.482 121 S HN 0.947 nan 8.310 nan 0.000 0.446 122 S N 0.664 116.372 115.700 0.013 0.000 2.593 122 S HA 0.380 4.842 4.470 -0.013 0.000 0.217 122 S C 1.513 176.121 174.600 0.013 0.000 0.966 122 S CA 0.110 58.317 58.200 0.011 0.000 0.914 122 S CB -0.543 62.663 63.200 0.011 0.000 0.776 122 S HN 1.528 nan 8.310 nan 0.000 0.523 123 G N 1.129 109.938 108.800 0.015 0.000 2.160 123 G HA2 -0.081 3.872 3.960 -0.013 0.000 0.244 123 G HA3 -0.081 3.872 3.960 -0.013 0.000 0.244 123 G C 0.633 175.543 174.900 0.018 0.000 1.022 123 G CA -0.024 45.085 45.100 0.016 0.000 0.741 123 G HN 1.532 nan 8.290 nan 0.000 0.508 124 G N -0.049 108.762 108.800 0.018 0.000 2.256 124 G HA2 0.318 4.270 3.960 -0.013 0.000 0.269 124 G HA3 0.318 4.270 3.960 -0.013 0.000 0.269 124 G C 1.874 176.788 174.900 0.023 0.000 0.443 124 G CA 1.386 46.499 45.100 0.021 0.000 1.051 124 G HN 2.252 nan 8.290 nan 0.000 0.442 125 G N 0.819 109.633 108.800 0.024 0.000 2.321 125 G HA2 0.105 4.058 3.960 -0.013 0.000 0.287 125 G HA3 0.105 4.058 3.960 -0.013 0.000 0.287 125 G C 1.062 175.974 174.900 0.021 0.000 1.018 125 G CA 0.581 45.696 45.100 0.026 0.000 0.855 125 G HN 1.965 nan 8.290 nan 0.000 0.507 126 G N 0.277 109.088 108.800 0.018 0.000 2.202 126 G HA2 0.529 4.481 3.960 -0.013 0.000 0.251 126 G HA3 0.529 4.481 3.960 -0.013 0.000 0.251 126 G C 1.041 175.947 174.900 0.010 0.000 1.219 126 G CA 1.207 46.315 45.100 0.014 0.000 0.943 126 G HN 2.216 nan 8.290 nan 0.000 0.465 202 I N 1.193 121.725 120.570 -0.064 0.000 2.352 202 I HA 0.182 4.344 4.170 -0.013 0.000 0.290 202 I C 0.682 176.762 176.117 -0.060 0.000 1.036 202 I CA -0.163 61.074 61.300 -0.104 0.000 1.336 202 I CB 0.888 38.780 38.000 -0.181 0.000 1.407 202 I HN 0.358 nan 8.210 nan 0.000 0.497 203 E N 7.529 127.703 120.200 -0.043 0.000 2.146 203 E HA 0.406 4.748 4.350 -0.013 0.000 0.282 203 E C -1.337 175.257 176.600 -0.009 0.000 0.989 203 E CA -0.584 55.809 56.400 -0.012 0.000 0.799 203 E CB 0.981 30.681 29.700 0.001 0.000 1.088 203 E HN 0.493 nan 8.360 nan 0.000 0.397 204 L N 4.503 125.725 121.223 -0.002 0.000 2.280 204 L HA 0.314 4.646 4.340 -0.013 0.000 0.287 204 L C -0.285 176.605 176.870 0.033 0.000 1.023 204 L CA -0.651 54.188 54.840 -0.001 0.000 0.819 204 L CB 1.658 43.686 42.059 -0.051 0.000 1.212 204 L HN 0.520 nan 8.230 nan 0.000 0.420 205 T N 2.891 117.471 114.554 0.044 0.000 2.891 205 T HA 0.246 4.588 4.350 -0.013 0.000 0.315 205 T C 0.052 174.797 174.700 0.075 0.000 1.054 205 T CA -0.450 61.682 62.100 0.055 0.000 0.958 205 T CB 0.305 69.202 68.868 0.047 0.000 1.008 205 T HN 0.480 nan 8.240 nan 0.000 0.521 206 Q N 2.197 122.044 119.800 0.078 0.000 2.293 206 Q HA 0.555 4.888 4.340 -0.013 0.000 0.251 206 Q C -0.138 175.915 176.000 0.087 0.000 0.930 206 Q CA -0.523 55.344 55.803 0.108 0.000 0.893 206 Q CB 1.070 29.869 28.738 0.101 0.000 1.215 206 Q HN 0.778 nan 8.270 nan 0.000 0.425 207 S N 1.145 116.905 115.700 0.100 0.000 2.562 207 S HA 0.514 4.977 4.470 -0.013 0.000 0.274 207 S C -2.916 171.717 174.600 0.055 0.000 1.160 207 S CA -1.460 56.778 58.200 0.064 0.000 0.933 207 S CB 1.545 64.775 63.200 0.050 0.000 1.100 207 S HN 0.267 nan 8.310 nan 0.000 0.468 208 P HA 0.358 nan 4.420 nan 0.000 0.273 208 P C 0.320 177.636 177.300 0.027 0.000 1.250 208 P CA -0.744 62.368 63.100 0.021 0.000 0.793 208 P CB 0.508 32.211 31.700 0.005 0.000 1.011 209 L N -1.250 119.985 121.223 0.020 0.000 2.477 209 L HA 0.165 4.497 4.340 -0.013 0.000 0.220 209 L C 0.928 177.806 176.870 0.013 0.000 1.106 209 L CA 0.788 55.637 54.840 0.016 0.000 0.851 209 L CB 0.096 42.165 42.059 0.017 0.000 0.994 209 L HN 0.315 nan 8.230 nan 0.000 0.462 210 S N 0.327 116.034 115.700 0.012 0.000 2.575 210 S HA 0.546 5.008 4.470 -0.013 0.000 0.278 210 S C -1.354 173.249 174.600 0.005 0.000 1.139 210 S CA -0.444 57.764 58.200 0.012 0.000 0.954 210 S CB 1.682 64.889 63.200 0.013 0.000 1.054 210 S HN 0.013 nan 8.310 nan 0.000 0.483 211 L N 7.444 128.668 121.223 0.002 0.000 2.417 211 L HA 0.635 4.967 4.340 -0.013 0.000 0.259 211 L C -2.630 174.235 176.870 -0.008 0.000 1.023 211 L CA -1.768 53.064 54.840 -0.014 0.000 0.901 211 L CB 1.651 43.686 42.059 -0.041 0.000 1.227 211 L HN 0.376 nan 8.230 nan 0.000 0.454 212 P HA 0.470 nan 4.420 nan 0.000 0.284 212 P C -0.935 176.359 177.300 -0.010 0.000 1.253 212 P CA -0.122 62.977 63.100 -0.001 0.000 0.800 212 P CB 2.108 33.809 31.700 0.001 0.000 0.961 213 V N -0.159 119.750 119.914 -0.008 0.000 3.076 213 V HA 0.787 4.899 4.120 -0.013 0.000 0.311 213 V C -0.732 175.356 176.094 -0.009 0.000 1.346 213 V CA -1.031 61.259 62.300 -0.016 0.000 1.056 213 V CB 1.501 33.307 31.823 -0.029 0.000 1.093 213 V HN 0.503 nan 8.190 nan 0.000 0.468 214 S N 0.853 116.544 115.700 -0.014 0.000 2.557 214 S HA 0.671 5.133 4.470 -0.013 0.000 0.291 214 S C -0.576 174.016 174.600 -0.013 0.000 1.116 214 S CA -0.641 57.554 58.200 -0.009 0.000 0.992 214 S CB 1.322 64.516 63.200 -0.011 0.000 1.028 214 S HN 0.796 nan 8.310 nan 0.000 0.484 215 L N 3.029 124.249 121.223 -0.005 0.000 2.737 215 L HA 0.215 4.547 4.340 -0.013 0.000 0.275 215 L C 1.437 178.298 176.870 -0.016 0.000 1.179 215 L CA 0.948 55.785 54.840 -0.006 0.000 0.970 215 L CB -0.680 41.382 42.059 0.005 0.000 1.268 215 L HN 1.207 nan 8.230 nan 0.000 0.485 216 G N 1.665 110.448 108.800 -0.029 0.000 2.480 216 G HA2 -0.181 3.772 3.960 -0.013 0.000 0.193 216 G HA3 -0.181 3.772 3.960 -0.013 0.000 0.193 216 G C 0.028 174.899 174.900 -0.049 0.000 1.004 216 G CA -0.498 44.581 45.100 -0.036 0.000 0.696 216 G HN 0.556 nan 8.290 nan 0.000 0.478 217 D N 0.951 121.321 120.400 -0.049 0.000 2.357 217 D HA 0.449 5.081 4.640 -0.013 0.000 0.242 217 D C 0.625 176.874 176.300 -0.084 0.000 1.153 217 D CA 0.137 54.102 54.000 -0.058 0.000 0.918 217 D CB 0.788 41.557 40.800 -0.051 0.000 1.181 217 D HN 0.547 nan 8.370 nan 0.000 0.435 218 Q N -0.231 119.516 119.800 -0.089 0.000 2.259 218 Q HA 0.535 4.867 4.340 -0.013 0.000 0.249 218 Q C -1.559 174.368 176.000 -0.121 0.000 0.914 218 Q CA -0.684 55.050 55.803 -0.115 0.000 0.904 218 Q CB 0.974 29.652 28.738 -0.100 0.000 1.213 218 Q HN 0.488 nan 8.270 nan 0.000 0.428 219 A N 2.835 125.558 122.820 -0.161 0.000 2.374 219 A HA 0.678 4.990 4.320 -0.013 0.000 0.305 219 A C -1.168 176.300 177.584 -0.193 0.000 1.053 219 A CA -0.634 51.305 52.037 -0.163 0.000 0.726 219 A CB 2.181 21.073 19.000 -0.180 0.000 1.229 219 A HN 0.661 nan 8.150 nan 0.000 0.431 220 S N 1.054 116.659 115.700 -0.158 0.000 2.532 220 S HA 0.776 5.238 4.470 -0.013 0.000 0.301 220 S C -0.603 173.907 174.600 -0.150 0.000 1.083 220 S CA -0.362 57.739 58.200 -0.165 0.000 1.025 220 S CB 0.946 64.079 63.200 -0.112 0.000 1.056 220 S HN 0.551 nan 8.310 nan 0.000 0.494 221 I N 1.616 122.079 120.570 -0.178 0.000 2.582 221 I HA 0.419 4.581 4.170 -0.013 0.000 0.292 221 I C -0.197 175.955 176.117 0.057 0.000 1.066 221 I CA -0.531 60.728 61.300 -0.068 0.000 1.053 221 I CB 2.231 40.181 38.000 -0.083 0.000 1.241 221 I HN 0.498 nan 8.210 nan 0.000 0.421 222 S N 4.281 120.085 115.700 0.173 0.000 2.565 222 S HA 0.603 5.065 4.470 -0.013 0.000 0.290 222 S C -1.056 173.765 174.600 0.369 0.000 1.150 222 S CA -0.368 57.982 58.200 0.250 0.000 1.058 222 S CB 1.466 64.744 63.200 0.130 0.000 1.032 222 S HN 0.760 nan 8.310 nan 0.000 0.510 223 c N 5.352 124.186 118.600 0.391 0.000 2.516 223 c HA 0.678 5.240 4.570 -0.013 0.000 0.338 223 c C -0.688 173.549 174.090 0.245 0.000 1.132 223 c CA -0.596 55.888 56.329 0.259 0.000 1.310 223 c CB 0.418 42.979 42.510 0.084 0.000 1.898 223 c HN 1.067 nan 8.230 nan 0.000 0.452 224 R N 3.426 124.018 120.500 0.153 0.000 2.562 224 R HA 0.738 5.070 4.340 -0.013 0.000 0.298 224 R C -0.283 176.083 176.300 0.109 0.000 0.961 224 R CA 0.032 56.209 56.100 0.128 0.000 0.881 224 R CB 1.864 32.206 30.300 0.072 0.000 1.159 224 R HN 0.909 nan 8.270 nan 0.000 0.450 225 S N 1.194 116.971 115.700 0.129 0.000 2.568 225 S HA 0.203 4.665 4.470 -0.013 0.000 0.302 225 S C 0.656 175.278 174.600 0.037 0.000 1.082 225 S CA -0.702 57.545 58.200 0.078 0.000 1.009 225 S CB 2.014 65.286 63.200 0.120 0.000 1.069 225 S HN 0.644 nan 8.310 nan 0.000 0.500 226 S N 1.217 116.914 115.700 -0.005 0.000 2.419 226 S HA -0.019 4.444 4.470 -0.013 0.000 0.233 226 S C 0.660 175.238 174.600 -0.037 0.000 1.016 226 S CA 0.717 58.903 58.200 -0.024 0.000 0.974 226 S CB -0.465 62.708 63.200 -0.045 0.000 0.786 226 S HN 0.840 nan 8.310 nan 0.000 0.492 227 Q N 0.070 119.837 119.800 -0.056 0.000 2.456 227 Q HA 0.451 4.783 4.340 -0.013 0.000 0.284 227 Q C -1.184 174.831 176.000 0.025 0.000 1.061 227 Q CA -0.479 55.287 55.803 -0.062 0.000 0.799 227 Q CB 2.150 30.770 28.738 -0.196 0.000 1.445 227 Q HN 0.182 nan 8.270 nan 0.000 0.411 228 S N 1.282 117.028 115.700 0.076 0.000 2.537 228 S HA 0.114 4.577 4.470 -0.013 0.000 0.286 228 S C 0.635 175.393 174.600 0.264 0.000 1.299 228 S CA -0.038 58.255 58.200 0.155 0.000 1.067 228 S CB 0.040 63.310 63.200 0.116 0.000 0.864 228 S HN 0.516 nan 8.310 nan 0.000 0.494 229 L N 5.498 126.897 121.223 0.294 0.000 2.688 229 L HA 0.229 4.561 4.340 -0.013 0.000 0.234 229 L C -0.299 176.656 176.870 0.142 0.000 1.192 229 L CA -0.266 54.713 54.840 0.231 0.000 0.984 229 L CB -0.027 42.059 42.059 0.046 0.000 1.232 229 L HN 0.381 nan 8.230 nan 0.000 0.465 230 V N 0.079 120.083 119.914 0.150 0.000 2.406 230 V HA 0.159 4.272 4.120 -0.013 0.000 0.272 230 V C 0.380 176.512 176.094 0.063 0.000 1.043 230 V CA -0.546 61.823 62.300 0.115 0.000 0.915 230 V CB 1.100 32.989 31.823 0.110 0.000 0.988 230 V HN 0.207 nan 8.190 nan 0.000 0.466 231 H N 3.389 122.446 119.070 -0.022 0.000 2.505 231 H HA 0.177 4.725 4.556 -0.014 0.000 0.355 231 H C 1.462 176.779 175.328 -0.019 0.000 1.179 231 H CA 0.398 56.413 56.048 -0.057 0.000 1.343 231 H CB 1.962 31.687 29.762 -0.062 0.000 1.501 231 H HN 0.752 nan 8.280 nan 0.000 0.569 232 S N 2.310 118.104 115.700 0.156 0.000 2.370 232 S HA -0.260 4.202 4.470 -0.013 0.000 0.226 232 S C 1.457 176.191 174.600 0.223 0.000 1.033 232 S CA 1.481 59.777 58.200 0.160 0.000 1.011 232 S CB -0.699 62.557 63.200 0.095 0.000 0.852 232 S HN 0.863 nan 8.310 nan 0.000 0.457 233 N N 1.102 120.008 118.700 0.343 0.000 2.585 233 N HA 0.114 4.846 4.740 -0.013 0.000 0.188 233 N C 1.413 176.951 175.510 0.047 0.000 1.102 233 N CA 0.673 53.771 53.050 0.079 0.000 0.920 233 N CB -0.360 38.048 38.487 -0.130 0.000 0.963 233 N HN 0.668 nan 8.380 nan 0.000 0.447 234 G N -0.090 108.764 108.800 0.089 0.000 2.254 234 G HA2 -0.248 3.705 3.960 -0.013 0.000 0.225 234 G HA3 -0.248 3.705 3.960 -0.013 0.000 0.225 234 G C -0.230 174.709 174.900 0.065 0.000 1.003 234 G CA -0.213 44.926 45.100 0.066 0.000 0.622 234 G HN 0.431 nan 8.290 nan 0.000 0.507 235 N N 0.605 119.335 118.700 0.050 0.000 2.463 235 N HA 0.491 5.223 4.740 -0.013 0.000 0.270 235 N C -0.794 174.766 175.510 0.084 0.000 1.205 235 N CA 0.505 53.591 53.050 0.060 0.000 0.974 235 N CB 1.014 39.525 38.487 0.040 0.000 1.197 235 N HN 0.098 nan 8.380 nan 0.000 0.504 236 T N 0.639 115.237 114.554 0.074 0.000 2.977 236 T HA 0.181 4.523 4.350 -0.013 0.000 0.346 236 T C -0.099 174.561 174.700 -0.067 0.000 1.140 236 T CA -0.492 61.635 62.100 0.043 0.000 1.040 236 T CB 0.201 69.138 68.868 0.117 0.000 1.046 236 T HN 0.260 nan 8.240 nan 0.000 0.494 237 S N 3.709 119.362 115.700 -0.077 0.000 4.175 237 S HA 0.223 4.685 4.470 -0.013 0.000 0.193 237 S C 0.027 174.229 174.600 -0.664 0.000 1.373 237 S CA -0.477 57.641 58.200 -0.137 0.000 0.908 237 S CB -0.698 62.565 63.200 0.106 0.000 1.547 237 S HN 0.552 nan 8.310 nan 0.000 0.440 238 L N 3.194 123.868 121.223 -0.915 0.000 2.325 238 L HA 0.590 4.923 4.340 -0.013 0.000 0.281 238 L C -0.743 175.491 176.870 -1.060 0.000 1.004 238 L CA -0.373 53.815 54.840 -1.086 0.000 0.823 238 L CB 0.962 42.244 42.059 -1.294 0.000 1.236 238 L HN 0.456 nan 8.230 nan 0.000 0.415 239 H N 1.846 120.727 119.070 -0.315 0.000 2.855 239 H HA 0.636 5.184 4.556 -0.014 0.000 0.363 239 H C -1.756 173.397 175.328 -0.292 0.000 1.185 239 H CA -0.664 55.294 56.048 -0.150 0.000 1.174 239 H CB 1.182 30.915 29.762 -0.048 0.000 1.857 239 H HN 0.506 nan 8.280 nan 0.000 0.565 240 W N 0.626 121.893 121.300 -0.054 0.000 2.883 240 W HA 0.517 5.170 4.660 -0.010 0.000 0.335 240 W C -1.407 174.975 176.519 -0.228 0.000 1.083 240 W CA -0.526 56.834 57.345 0.025 0.000 1.233 240 W CB 1.207 30.734 29.460 0.112 0.000 1.412 240 W HN 0.427 nan 8.180 nan 0.000 0.490 241 Y N 2.569 123.130 120.300 0.435 0.000 2.562 241 Y HA 0.673 5.217 4.550 -0.010 0.000 0.343 241 Y C -0.578 175.405 175.900 0.140 0.000 1.025 241 Y CA -1.442 56.812 58.100 0.255 0.000 1.082 241 Y CB 1.727 40.351 38.460 0.273 0.000 1.264 241 Y HN 0.152 nan 8.280 nan 0.000 0.478 242 L N 3.418 124.678 121.223 0.062 0.000 2.343 242 L HA 0.572 4.904 4.340 -0.013 0.000 0.278 242 L C -1.311 175.524 176.870 -0.057 0.000 0.996 242 L CA -1.154 53.515 54.840 -0.285 0.000 0.831 242 L CB 1.040 42.830 42.059 -0.450 0.000 1.232 242 L HN 0.392 nan 8.230 nan 0.000 0.413 243 K N 4.517 124.927 120.400 0.016 0.000 2.316 243 K HA 0.444 4.756 4.320 -0.013 0.000 0.267 243 K C -1.101 175.515 176.600 0.026 0.000 1.025 243 K CA -0.311 56.013 56.287 0.062 0.000 0.896 243 K CB 0.907 33.519 32.500 0.187 0.000 1.124 243 K HN 0.655 nan 8.250 nan 0.000 0.451 244 K N 4.353 124.756 120.400 0.004 0.000 2.323 244 K HA 0.378 4.690 4.320 -0.013 0.000 0.259 244 K C -2.500 174.107 176.600 0.012 0.000 0.947 244 K CA -2.124 54.170 56.287 0.013 0.000 0.819 244 K CB 1.483 33.989 32.500 0.009 0.000 1.109 244 K HN 0.249 nan 8.250 nan 0.000 0.429 245 P HA -0.142 nan 4.420 nan 0.000 0.261 245 P C 0.620 177.922 177.300 0.003 0.000 1.165 245 P CA 1.149 64.255 63.100 0.011 0.000 0.759 245 P CB 0.392 32.103 31.700 0.018 0.000 0.772 246 G N 1.531 110.327 108.800 -0.006 0.000 2.184 246 G HA2 -0.262 3.690 3.960 -0.013 0.000 0.264 246 G HA3 -0.262 3.690 3.960 -0.013 0.000 0.264 246 G C -0.104 174.789 174.900 -0.011 0.000 0.975 246 G CA -0.080 45.015 45.100 -0.008 0.000 0.642 246 G HN 0.609 nan 8.290 nan 0.000 0.536 247 Q N 0.083 119.875 119.800 -0.014 0.000 2.359 247 Q HA 0.584 4.916 4.340 -0.013 0.000 0.274 247 Q C 0.065 176.048 176.000 -0.029 0.000 1.074 247 Q CA -0.243 55.550 55.803 -0.016 0.000 0.810 247 Q CB 2.069 30.803 28.738 -0.006 0.000 1.342 247 Q HN 0.465 nan 8.270 nan 0.000 0.427 248 S N 1.073 116.753 115.700 -0.034 0.000 2.593 248 S HA 0.359 4.821 4.470 -0.013 0.000 0.269 248 S C -2.407 172.169 174.600 -0.040 0.000 1.334 248 S CA -1.166 57.002 58.200 -0.053 0.000 1.015 248 S CB -0.047 63.121 63.200 -0.053 0.000 0.912 248 S HN 0.311 nan 8.310 nan 0.000 0.541 249 P HA 0.146 nan 4.420 nan 0.000 0.261 249 P C -0.884 176.470 177.300 0.090 0.000 1.183 249 P CA 0.104 63.206 63.100 0.003 0.000 0.761 249 P CB 0.128 31.751 31.700 -0.129 0.000 0.785 250 K N 3.409 123.871 120.400 0.103 0.000 2.299 250 K HA 0.276 4.588 4.320 -0.013 0.000 0.268 250 K C -0.095 176.507 176.600 0.004 0.000 1.075 250 K CA -0.887 55.417 56.287 0.028 0.000 0.936 250 K CB 0.468 32.952 32.500 -0.026 0.000 1.228 250 K HN 0.311 nan 8.250 nan 0.000 0.454 251 L N 3.803 124.943 121.223 -0.137 0.000 2.506 251 L HA -0.011 4.321 4.340 -0.013 0.000 0.281 251 L C 0.091 176.813 176.870 -0.247 0.000 1.228 251 L CA 0.885 55.457 54.840 -0.446 0.000 0.850 251 L CB 0.297 41.891 42.059 -0.774 0.000 1.110 251 L HN 0.723 nan 8.230 nan 0.000 0.496 252 L N 3.653 124.787 121.223 -0.148 0.000 2.664 252 L HA 0.391 4.723 4.340 -0.013 0.000 0.198 252 L C -0.374 176.587 176.870 0.151 0.000 1.057 252 L CA -0.242 54.594 54.840 -0.007 0.000 0.871 252 L CB 0.109 42.086 42.059 -0.136 0.000 1.364 252 L HN 0.382 nan 8.230 nan 0.000 0.483 253 I N -0.002 120.675 120.570 0.178 0.000 2.582 253 I HA 0.333 4.496 4.170 -0.013 0.000 0.292 253 I C -1.121 175.162 176.117 0.277 0.000 1.066 253 I CA -0.734 60.686 61.300 0.201 0.000 1.053 253 I CB 1.962 40.075 38.000 0.190 0.000 1.241 253 I HN 0.032 nan 8.210 nan 0.000 0.421 254 Y N 2.922 123.352 120.300 0.217 0.000 2.536 254 Y HA 0.633 5.175 4.550 -0.013 0.000 0.347 254 Y C -0.007 176.046 175.900 0.254 0.000 1.000 254 Y CA -1.968 56.310 58.100 0.298 0.000 1.051 254 Y CB 1.134 39.731 38.460 0.228 0.000 1.259 254 Y HN 0.505 nan 8.280 nan 0.000 0.468 255 K N 2.744 123.391 120.400 0.412 0.000 3.730 255 K HA -0.241 4.071 4.320 -0.013 0.000 0.276 255 K C 0.314 176.931 176.600 0.027 0.000 0.904 255 K CA 0.861 57.228 56.287 0.133 0.000 0.741 255 K CB -1.424 31.215 32.500 0.230 0.000 1.542 255 K HN 0.879 nan 8.250 nan 0.000 0.446 256 V N -3.202 116.725 119.914 0.022 0.000 0.558 256 V HA -0.498 3.614 4.120 -0.013 0.000 0.092 256 V C 1.536 177.723 176.094 0.156 0.000 2.022 256 V CA 2.629 65.020 62.300 0.152 0.000 3.478 256 V CB -1.403 30.549 31.823 0.216 0.000 0.770 256 V HN 0.756 nan 8.190 nan 0.000 0.801 257 S N -2.152 113.578 115.700 0.051 0.000 2.619 257 S HA 0.159 4.622 4.470 -0.013 0.000 0.238 257 S C 0.568 175.125 174.600 -0.072 0.000 1.068 257 S CA 0.654 58.862 58.200 0.014 0.000 0.926 257 S CB 0.664 63.875 63.200 0.019 0.000 0.864 257 S HN 0.728 nan 8.310 nan 0.000 0.493 258 T N 3.947 118.380 114.554 -0.202 0.000 2.792 258 T HA 0.138 4.481 4.350 -0.013 0.000 0.286 258 T C -0.014 174.456 174.700 -0.384 0.000 0.970 258 T CA 0.109 61.974 62.100 -0.392 0.000 1.187 258 T CB 0.183 68.585 68.868 -0.777 0.000 0.915 258 T HN 0.298 nan 8.240 nan 0.000 0.529 259 R N 3.167 123.585 120.500 -0.136 0.000 2.267 259 R HA 0.277 4.610 4.340 -0.013 0.000 0.319 259 R C -0.081 176.318 176.300 0.164 0.000 1.067 259 R CA -0.659 55.463 56.100 0.037 0.000 0.936 259 R CB 0.179 30.519 30.300 0.067 0.000 1.006 259 R HN 0.550 nan 8.270 nan 0.000 0.452 260 F N 3.027 123.079 119.950 0.171 0.000 2.589 260 F HA 0.015 4.536 4.527 -0.011 0.000 0.352 260 F C 0.025 175.907 175.800 0.137 0.000 1.168 260 F CA 0.493 58.651 58.000 0.262 0.000 1.353 260 F CB 0.763 39.881 39.000 0.197 0.000 1.116 260 F HN 0.502 nan 8.300 nan 0.000 0.608 261 S N 3.071 118.302 115.700 -0.781 0.000 2.533 261 S HA 0.425 4.887 4.470 -0.013 0.000 0.282 261 S C 0.886 175.319 174.600 -0.278 0.000 1.304 261 S CA 0.105 58.008 58.200 -0.495 0.000 1.063 261 S CB 0.545 63.410 63.200 -0.559 0.000 0.881 261 S HN 1.380 nan 8.310 nan 0.000 0.493 262 G N 1.351 110.107 108.800 -0.073 0.000 2.176 262 G HA2 -0.232 3.720 3.960 -0.013 0.000 0.232 262 G HA3 -0.232 3.720 3.960 -0.013 0.000 0.232 262 G C 0.005 174.952 174.900 0.077 0.000 0.986 262 G CA -0.198 44.913 45.100 0.018 0.000 0.643 262 G HN 0.761 nan 8.290 nan 0.000 0.522 263 V N 2.234 122.208 119.914 0.100 0.000 2.530 263 V HA 0.461 4.573 4.120 -0.013 0.000 0.282 263 V C -1.230 174.963 176.094 0.166 0.000 1.048 263 V CA -1.280 61.094 62.300 0.123 0.000 0.997 263 V CB 1.225 33.126 31.823 0.130 0.000 0.987 263 V HN 0.151 nan 8.190 nan 0.000 0.477 264 P HA 0.151 nan 4.420 nan 0.000 0.272 264 P C -0.018 177.424 177.300 0.237 0.000 1.223 264 P CA -0.344 62.890 63.100 0.224 0.000 0.784 264 P CB 0.413 32.264 31.700 0.251 0.000 0.923 265 D N 0.851 121.327 120.400 0.127 0.000 2.378 265 D HA -0.128 4.505 4.640 -0.013 0.000 0.227 265 D C 1.165 177.489 176.300 0.040 0.000 1.012 265 D CA 0.443 54.496 54.000 0.088 0.000 0.905 265 D CB -0.585 40.242 40.800 0.044 0.000 0.895 265 D HN 0.423 nan 8.370 nan 0.000 0.532 266 R N -0.468 120.034 120.500 0.004 0.000 2.307 266 R HA 0.095 4.427 4.340 -0.013 0.000 0.199 266 R C -0.259 175.818 176.300 -0.373 0.000 1.000 266 R CA 0.086 56.075 56.100 -0.184 0.000 1.023 266 R CB -0.460 29.693 30.300 -0.245 0.000 0.908 266 R HN 0.031 nan 8.270 nan 0.000 0.473 267 F N 1.880 121.830 119.950 0.001 0.000 2.405 267 F HA 0.349 4.869 4.527 -0.012 0.000 0.355 267 F C 0.080 175.857 175.800 -0.039 0.000 1.121 267 F CA -0.435 57.556 58.000 -0.015 0.000 1.112 267 F CB 1.553 40.574 39.000 0.035 0.000 1.126 267 F HN -0.008 nan 8.300 nan 0.000 0.481 268 S N 1.223 116.940 115.700 0.028 0.000 2.634 268 S HA 0.972 5.435 4.470 -0.013 0.000 0.296 268 S C -0.338 174.224 174.600 -0.063 0.000 1.104 268 S CA -1.089 57.105 58.200 -0.010 0.000 0.920 268 S CB 2.104 65.274 63.200 -0.049 0.000 1.111 268 S HN 0.874 nan 8.310 nan 0.000 0.493 269 G N 0.190 108.965 108.800 -0.042 0.000 2.742 269 G HA2 0.675 4.627 3.960 -0.013 0.000 0.296 269 G HA3 0.675 4.627 3.960 -0.013 0.000 0.296 269 G C -1.123 173.805 174.900 0.048 0.000 1.436 269 G CA -0.473 44.595 45.100 -0.053 0.000 0.928 269 G HN 1.312 nan 8.290 nan 0.000 0.520 270 S N -0.599 115.165 115.700 0.107 0.000 2.587 270 S HA 0.969 5.431 4.470 -0.013 0.000 0.269 270 S C -0.223 174.487 174.600 0.184 0.000 1.154 270 S CA 0.050 58.323 58.200 0.121 0.000 0.824 270 S CB 1.741 64.968 63.200 0.045 0.000 1.118 270 S HN 2.578 nan 8.310 nan 0.000 0.462 271 G N -0.144 108.739 108.800 0.137 0.000 2.320 271 G HA2 0.597 4.549 3.960 -0.013 0.000 0.297 271 G HA3 0.597 4.549 3.960 -0.013 0.000 0.297 271 G C -1.135 173.666 174.900 -0.165 0.000 1.344 271 G CA 0.109 45.183 45.100 -0.043 0.000 0.851 271 G HN 1.950 nan 8.290 nan 0.000 0.567 272 S N -1.371 113.975 115.700 -0.591 0.000 2.556 272 S HA 0.695 5.157 4.470 -0.013 0.000 0.280 272 S C 0.887 175.203 174.600 -0.473 0.000 1.141 272 S CA 1.105 59.106 58.200 -0.332 0.000 0.883 272 S CB 0.961 64.084 63.200 -0.127 0.000 1.103 272 S HN 2.936 nan 8.310 nan 0.000 0.453 273 G N 3.487 112.205 108.800 -0.136 0.000 3.274 273 G HA2 -0.386 3.566 3.960 -0.013 0.000 0.313 273 G HA3 -0.386 3.566 3.960 -0.013 0.000 0.313 273 G C 1.011 175.935 174.900 0.039 0.000 1.295 273 G CA 1.670 46.757 45.100 -0.022 0.000 1.004 273 G HN 2.029 nan 8.290 nan 0.000 0.614 274 T N -1.998 112.467 114.554 -0.148 0.000 2.969 274 T HA 0.416 4.758 4.350 -0.013 0.000 0.250 274 T C 0.488 175.051 174.700 -0.227 0.000 1.021 274 T CA 1.177 63.275 62.100 -0.002 0.000 1.003 274 T CB 0.619 69.492 68.868 0.009 0.000 1.040 274 T HN 0.655 nan 8.240 nan 0.000 0.492 275 D N 0.428 120.488 120.400 -0.566 0.000 2.232 275 D HA 0.527 5.159 4.640 -0.013 0.000 0.242 275 D C -1.334 174.431 176.300 -0.893 0.000 1.093 275 D CA -0.540 53.181 54.000 -0.465 0.000 0.845 275 D CB 0.497 41.141 40.800 -0.260 0.000 1.124 275 D HN 0.142 nan 8.370 nan 0.000 0.467 276 F N 1.298 121.321 119.950 0.121 0.000 2.601 276 F HA 0.530 5.049 4.527 -0.012 0.000 0.309 276 F C -0.000 175.969 175.800 0.282 0.000 1.089 276 F CA -0.730 57.393 58.000 0.204 0.000 0.940 276 F CB 2.589 41.731 39.000 0.236 0.000 1.273 276 F HN 0.069 nan 8.300 nan 0.000 0.450 277 T N 3.510 118.282 114.554 0.363 0.000 2.912 277 T HA 0.504 4.847 4.350 -0.013 0.000 0.299 277 T C -1.619 172.985 174.700 -0.159 0.000 1.052 277 T CA -0.615 61.563 62.100 0.131 0.000 0.996 277 T CB 1.966 70.843 68.868 0.014 0.000 1.070 277 T HN 0.517 nan 8.240 nan 0.000 0.465 278 L N 2.699 123.583 121.223 -0.565 0.000 2.329 278 L HA 0.712 5.044 4.340 -0.013 0.000 0.279 278 L C -0.820 175.794 176.870 -0.427 0.000 1.014 278 L CA -0.629 53.705 54.840 -0.843 0.000 0.814 278 L CB 1.466 42.548 42.059 -1.628 0.000 1.257 278 L HN 0.570 nan 8.230 nan 0.000 0.424 279 K N 5.855 126.076 120.400 -0.299 0.000 2.482 279 K HA 0.521 4.833 4.320 -0.013 0.000 0.251 279 K C -1.665 174.778 176.600 -0.262 0.000 0.936 279 K CA -0.583 55.562 56.287 -0.237 0.000 0.791 279 K CB 2.004 34.403 32.500 -0.169 0.000 1.213 279 K HN 0.616 nan 8.250 nan 0.000 0.428 280 I N 3.500 123.876 120.570 -0.324 0.000 2.411 280 I HA 0.095 4.257 4.170 -0.013 0.000 0.284 280 I C 1.415 177.337 176.117 -0.325 0.000 1.012 280 I CA -0.566 60.439 61.300 -0.493 0.000 1.119 280 I CB 1.928 39.567 38.000 -0.601 0.000 1.261 280 I HN 0.718 nan 8.210 nan 0.000 0.448 281 S N 5.724 121.253 115.700 -0.283 0.000 2.370 281 S HA -0.142 4.321 4.470 -0.013 0.000 0.226 281 S C 0.834 175.339 174.600 -0.157 0.000 1.033 281 S CA 0.748 58.838 58.200 -0.183 0.000 1.011 281 S CB -0.236 62.877 63.200 -0.144 0.000 0.852 281 S HN 0.794 nan 8.310 nan 0.000 0.457 282 R N -0.024 120.370 120.500 -0.177 0.000 2.515 282 R HA 0.693 5.025 4.340 -0.013 0.000 0.291 282 R C -1.906 174.309 176.300 -0.142 0.000 1.046 282 R CA -0.834 55.190 56.100 -0.126 0.000 0.914 282 R CB 1.582 31.828 30.300 -0.089 0.000 1.191 282 R HN 0.023 nan 8.270 nan 0.000 0.435 283 V N 3.276 123.127 119.914 -0.106 0.000 2.530 283 V HA 0.202 4.314 4.120 -0.013 0.000 0.282 283 V C 0.069 176.148 176.094 -0.024 0.000 1.048 283 V CA -0.164 62.090 62.300 -0.077 0.000 0.997 283 V CB 1.160 32.947 31.823 -0.060 0.000 0.987 283 V HN 0.719 nan 8.190 nan 0.000 0.477 284 E N 2.590 122.797 120.200 0.011 0.000 2.244 284 E HA 0.564 4.906 4.350 -0.013 0.000 0.266 284 E C 0.992 177.634 176.600 0.071 0.000 0.914 284 E CA -0.254 56.170 56.400 0.040 0.000 0.794 284 E CB 1.933 31.663 29.700 0.052 0.000 1.210 284 E HN 0.560 nan 8.360 nan 0.000 0.414 285 A N 2.401 125.257 122.820 0.060 0.000 1.896 285 A HA -0.318 3.994 4.320 -0.013 0.000 0.220 285 A C 1.590 179.228 177.584 0.090 0.000 1.206 285 A CA 2.580 54.656 52.037 0.066 0.000 0.647 285 A CB -0.761 18.270 19.000 0.051 0.000 0.828 285 A HN 0.697 nan 8.150 nan 0.000 0.455 286 E N 0.205 120.465 120.200 0.100 0.000 2.401 286 E HA -0.125 4.217 4.350 -0.013 0.000 0.199 286 E C 0.685 177.385 176.600 0.166 0.000 1.023 286 E CA 1.101 57.570 56.400 0.116 0.000 0.859 286 E CB -0.241 29.525 29.700 0.110 0.000 0.780 286 E HN 0.599 nan 8.360 nan 0.000 0.523 287 D N 0.558 121.091 120.400 0.221 0.000 2.349 287 D HA 0.033 4.665 4.640 -0.013 0.000 0.215 287 D C 0.208 176.716 176.300 0.347 0.000 1.016 287 D CA 0.214 54.433 54.000 0.364 0.000 0.870 287 D CB 0.144 41.186 40.800 0.403 0.000 0.917 287 D HN 0.229 nan 8.370 nan 0.000 0.524 288 L N 0.894 122.248 121.223 0.219 0.000 2.433 288 L HA 0.397 4.729 4.340 -0.013 0.000 0.275 288 L C 1.194 178.165 176.870 0.169 0.000 1.128 288 L CA 0.071 55.029 54.840 0.197 0.000 0.875 288 L CB 0.727 42.861 42.059 0.124 0.000 1.171 288 L HN 0.035 nan 8.230 nan 0.000 0.463 289 G N 2.719 111.647 108.800 0.213 0.000 2.441 289 G HA2 0.341 4.294 3.960 -0.013 0.000 0.225 289 G HA3 0.341 4.294 3.960 -0.013 0.000 0.225 289 G C -1.617 173.382 174.900 0.165 0.000 1.200 289 G CA -0.530 44.646 45.100 0.126 0.000 0.947 289 G HN 0.217 nan 8.290 nan 0.000 0.484 290 V N 0.451 120.417 119.914 0.087 0.000 2.581 290 V HA 0.706 4.818 4.120 -0.013 0.000 0.303 290 V C -1.231 174.862 176.094 -0.002 0.000 1.041 290 V CA -0.623 61.726 62.300 0.082 0.000 0.907 290 V CB 1.415 33.255 31.823 0.028 0.000 0.994 290 V HN 0.558 nan 8.190 nan 0.000 0.442 291 Y N 3.058 123.319 120.300 -0.065 0.000 2.429 291 Y HA 0.747 5.289 4.550 -0.013 0.000 0.342 291 Y C -0.553 175.274 175.900 -0.122 0.000 1.004 291 Y CA -1.109 57.058 58.100 0.112 0.000 1.075 291 Y CB 1.863 40.461 38.460 0.231 0.000 1.214 291 Y HN 0.482 nan 8.280 nan 0.000 0.455 292 F N 1.733 121.954 119.950 0.451 0.000 2.556 292 F HA 0.567 5.088 4.527 -0.011 0.000 0.314 292 F C -0.207 175.755 175.800 0.268 0.000 1.106 292 F CA -1.192 57.018 58.000 0.351 0.000 0.911 292 F CB 1.258 40.471 39.000 0.355 0.000 1.190 292 F HN 0.573 nan 8.300 nan 0.000 0.448 293 c N 0.454 119.078 118.600 0.040 0.000 2.335 293 c HA 0.968 5.530 4.570 -0.013 0.000 0.363 293 c C -0.012 173.952 174.090 -0.209 0.000 1.198 293 c CA -0.694 55.271 56.329 -0.607 0.000 2.279 293 c CB 0.775 42.453 42.510 -1.386 0.000 2.334 293 c HN 0.922 nan 8.230 nan 0.000 0.559 294 S N 0.404 115.866 115.700 -0.397 0.000 2.671 294 S HA 0.852 5.315 4.470 -0.013 0.000 0.277 294 S C -1.490 172.706 174.600 -0.673 0.000 1.165 294 S CA -0.634 57.252 58.200 -0.524 0.000 0.822 294 S CB 1.641 64.565 63.200 -0.460 0.000 1.150 294 S HN 1.274 nan 8.310 nan 0.000 0.479 295 Q N -0.955 118.324 119.800 -0.869 0.000 2.340 295 Q HA 0.779 5.111 4.340 -0.013 0.000 0.276 295 Q C -1.247 174.402 176.000 -0.584 0.000 1.048 295 Q CA -0.649 54.789 55.803 -0.607 0.000 0.832 295 Q CB 1.542 30.044 28.738 -0.393 0.000 1.373 295 Q HN 0.459 nan 8.270 nan 0.000 0.409 296 S N 1.079 116.681 115.700 -0.164 0.000 2.846 296 S HA 0.147 4.609 4.470 -0.013 0.000 0.249 296 S C 0.301 174.935 174.600 0.058 0.000 1.028 296 S CA 0.096 58.335 58.200 0.065 0.000 1.043 296 S CB 0.526 63.878 63.200 0.254 0.000 0.990 296 S HN 0.753 nan 8.310 nan 0.000 0.564 297 T N 1.512 116.051 114.554 -0.025 0.000 3.009 297 T HA 0.122 4.464 4.350 -0.013 0.000 0.258 297 T C 0.099 174.585 174.700 -0.357 0.000 1.063 297 T CA 1.109 63.119 62.100 -0.151 0.000 1.139 297 T CB 0.021 68.693 68.868 -0.327 0.000 0.890 297 T HN 0.468 nan 8.240 nan 0.000 0.471 298 H N -0.740 118.327 119.070 -0.005 0.000 2.731 298 H HA 0.648 5.195 4.556 -0.014 0.000 0.368 298 H C -0.886 174.450 175.328 0.013 0.000 1.168 298 H CA -0.877 55.165 56.048 -0.010 0.000 1.181 298 H CB 1.255 30.997 29.762 -0.033 0.000 1.743 298 H HN -0.133 nan 8.280 nan 0.000 0.547 299 V N 3.428 123.426 119.914 0.140 0.000 2.427 299 V HA 0.322 4.435 4.120 -0.013 0.000 0.286 299 V C -1.682 174.463 176.094 0.085 0.000 1.034 299 V CA -1.392 60.970 62.300 0.102 0.000 0.893 299 V CB 0.959 32.826 31.823 0.074 0.000 0.982 299 V HN 0.759 nan 8.190 nan 0.000 0.452 300 P HA 0.314 nan 4.420 nan 0.000 0.276 300 P C -0.843 176.538 177.300 0.136 0.000 1.261 300 P CA -0.565 62.599 63.100 0.106 0.000 0.800 300 P CB 0.767 32.522 31.700 0.093 0.000 1.066 301 F N 1.864 121.798 119.950 -0.027 0.000 2.472 301 F HA 0.322 4.840 4.527 -0.015 0.000 0.364 301 F C 0.253 175.990 175.800 -0.106 0.000 1.090 301 F CA 0.127 58.078 58.000 -0.081 0.000 1.188 301 F CB 0.154 39.081 39.000 -0.123 0.000 1.105 301 F HN 0.339 nan 8.300 nan 0.000 0.536 302 T N 3.188 117.613 114.554 -0.214 0.000 2.908 302 T HA 0.652 4.995 4.350 -0.013 0.000 0.290 302 T C -0.726 173.820 174.700 -0.257 0.000 1.034 302 T CA -0.648 61.409 62.100 -0.072 0.000 1.010 302 T CB 1.318 70.165 68.868 -0.035 0.000 1.068 302 T HN 0.378 nan 8.240 nan 0.000 0.481 303 F N 0.073 120.027 119.950 0.007 0.000 2.509 303 F HA 0.718 5.235 4.527 -0.017 0.000 0.334 303 F C 1.249 177.095 175.800 0.076 0.000 1.060 303 F CA -0.432 57.592 58.000 0.039 0.000 0.997 303 F CB 1.555 40.598 39.000 0.071 0.000 1.271 303 F HN 0.990 nan 8.300 nan 0.000 0.488 304 G N -0.397 108.634 108.800 0.385 0.000 2.502 304 G HA2 0.372 4.324 3.960 -0.013 0.000 0.305 304 G HA3 0.372 4.324 3.960 -0.013 0.000 0.305 304 G C 0.445 175.555 174.900 0.351 0.000 1.190 304 G CA -0.210 45.038 45.100 0.245 0.000 0.933 304 G HN 0.688 nan 8.290 nan 0.000 0.503 305 S N -0.865 114.951 115.700 0.194 0.000 2.423 305 S HA 0.352 4.814 4.470 -0.013 0.000 0.231 305 S C 1.272 175.917 174.600 0.075 0.000 1.014 305 S CA 0.666 58.968 58.200 0.171 0.000 0.965 305 S CB -0.444 62.815 63.200 0.098 0.000 0.785 305 S HN 2.255 nan 8.310 nan 0.000 0.495 306 G N -0.893 107.811 108.800 -0.159 0.000 2.406 306 G HA2 0.292 4.244 3.960 -0.013 0.000 0.680 306 G HA3 0.292 4.244 3.960 -0.013 0.000 0.680 306 G C -0.983 173.779 174.900 -0.230 0.000 1.338 306 G CA -0.595 44.151 45.100 -0.589 0.000 0.941 306 G HN 0.366 nan 8.290 nan 0.000 0.633 307 T N 0.999 115.441 114.554 -0.187 0.000 3.186 307 T HA 0.361 4.704 4.350 -0.013 0.000 0.320 307 T C -0.121 174.609 174.700 0.049 0.000 0.955 307 T CA -0.671 61.421 62.100 -0.012 0.000 1.030 307 T CB 1.355 70.257 68.868 0.057 0.000 1.013 307 T HN 0.679 nan 8.240 nan 0.000 0.454 308 K N 3.844 124.266 120.400 0.036 0.000 2.262 308 K HA 0.259 4.571 4.320 -0.013 0.000 0.288 308 K C -0.156 176.493 176.600 0.082 0.000 1.090 308 K CA -0.680 55.652 56.287 0.075 0.000 0.918 308 K CB 0.141 32.671 32.500 0.049 0.000 1.139 308 K HN 0.394 nan 8.250 nan 0.000 0.462 309 L N 6.107 127.412 121.223 0.137 0.000 2.407 309 L HA 0.092 4.425 4.340 -0.013 0.000 0.282 309 L C -0.387 176.538 176.870 0.092 0.000 1.110 309 L CA 0.592 55.482 54.840 0.084 0.000 0.863 309 L CB 0.115 42.229 42.059 0.093 0.000 1.207 309 L HN 0.591 nan 8.230 nan 0.000 0.454 310 E N 3.678 123.910 120.200 0.053 0.000 2.299 310 E HA 0.474 4.816 4.350 -0.013 0.000 0.260 310 E C -1.099 175.521 176.600 0.034 0.000 0.944 310 E CA -1.265 55.165 56.400 0.050 0.000 0.815 310 E CB 1.596 31.321 29.700 0.041 0.000 1.252 310 E HN 0.363 nan 8.360 nan 0.000 0.418 311 L N 1.226 122.468 121.223 0.032 0.000 2.418 311 L HA 0.283 4.615 4.340 -0.013 0.000 0.265 311 L C 0.125 177.004 176.870 0.015 0.000 1.143 311 L CA 0.117 54.970 54.840 0.022 0.000 0.809 311 L CB 0.727 42.801 42.059 0.024 0.000 1.124 311 L HN 0.515 nan 8.230 nan 0.000 0.456 312 K N 0.000 120.405 120.400 0.009 0.000 2.780 312 K HA 0.000 4.312 4.320 -0.013 0.000 0.191 312 K CA 0.000 56.291 56.287 0.006 0.000 0.838 312 K CB 0.000 32.501 32.500 0.001 0.000 1.064 312 K HN 0.000 nan 8.250 nan 0.000 0.543